SmoQyDQMC.jl: A flexible implementation of determinant quantum Monte Carlo for Hubbard and electron-phonon interactions (version 2.0 release)

TL;DR

SmoQyDQMC.jl is a Julia package implementing determinant quantum Monte Carlo for complex Hubbard and electron-phonon models, supporting advanced interactions and phonon simulations with a flexible interface.

Contribution

It introduces a version 2.0 with optimized algorithms, extended interaction support, and flexible scripting for diverse quantum Monte Carlo simulations.

Findings

Supports generalized Hamiltonians with non-linear e-ph coupling

Enables simulation of low-energy phonon branches including acoustic phonons

Provides a flexible scripting interface for diverse workflows

Abstract

We introduce version 2.0 of the SmoQyDQMC.jl package, a Julia implementation of the determinant quantum Monte Carlo algorithm. SmoQyDQMC.jl supports generalized tight-binding Hamiltonians with local and extended Hubbard and generalized electron-phonon (e-ph) interactions, including non-linear e-ph coupling and anharmonic lattice potentials. Our implementation uses an optimized hybrid Monte Carlo method with exact forces to efficiently sample the phonon fields, enabling the simulation of low-energy phonon branches, including acoustic phonons. The SmoQyDQMC.jl package also uses a flexible scripting interface, allowing users to adapt it to different workflows and interface with other software packages in the Julia ecosystem. The code for this package can be downloaded from our GitHub repository at https://github.com/SmoQySuite/SmoQyDQMC.jl or installed using the Julia package manager. The online documentation, including examples, is found at https://smoqysuite.github.io/SmoQyDQMC.jl/stable/.